3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C30H28F3N5O — CID 24826896

IUPAC3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C30H28F3N5O/c1-21-6-7-24(17-23(21)8-9-27-19-34-28-5-3-4-10-38(27)28)29(39)35-26-16-22(15-25(18-26)30(31,32)33)20-37-13-11-36(2)12-14-37/h3-7,10,15-19H,11-14,20H2,1-2H3,(H,35,39)
InChIKeyAPNDYFIEHLWGLX-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.06
Rot. Bonds4

About 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 24826896) has the molecular formula C30H28F3N5O and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID24826896
Molecular FormulaC30H28F3N5O
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C30H28F3N5O/c1-21-6-7-24(17-23(21)8-9-27-19-34-28-5-3-4-10-38(27)28)29(39)35-26-16-22(15-25(18-26)30(31,32)33)20-37-13-11-36(2)12-14-37/h3-7,10,15-19H,11-14,20H2,1-2H3,(H,35,39)
InChIKeyAPNDYFIEHLWGLX-UHFFFAOYSA-N
XLogP5.06
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 24826896) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is APNDYFIEHLWGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O/c1-21-6-7-24(17-23(21)8-9-27-19-34-28-5-3-4-10-38(27)28)29(39)35-26-16-22(15-25(18-26)30(31,32)33)20-37-13-11-36(2)12-14-37/h3-7,10,15-19H,11-14,20H2,1-2H3,(H,35,39).
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 531.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24826896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).